tert-butyl 4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]piperidine-1-carboxylate

C30H40ClN5O4 — CID 135335543

About tert-butyl 4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 135335543) has the molecular formula C30H40ClN5O4 and a molecular weight of 570.13 g/mol. Its IUPAC name is tert-butyl 4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 135335543
• Molecular Formula: C30H40ClN5O4
• Molecular Weight: 570.13 g/mol
• Exact Mass: 569.28
• IUPAC Name: tert-butyl 4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCC5CCN(C(=O)OC(C)(C)C)CC5)C4)cc3n2)cc1Cl
• InChI: InChI=1S/C30H40ClN5O4/c1-30(2,3)40-29(37)34-10-6-20(7-11-34)17-32-21-8-12-35(18-21)22-9-13-36-19-25(33-28(36)14-22)23-15-24(31)27(39-5)16-26(23)38-4/h9,13-16,19-21,32H,6-8,10-12,17-18H2,1-5H3/t21-/m0/s1
• InChIKey: IVMJSCHTLCRUQX-NRFANRHFSA-N
• XLogP: 5.49
• TPSA: 80.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.13
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]piperidine-1-carboxylate (CID 135335543) is tert-butyl 4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]piperidine-1-carboxylate is COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCC5CCN(C(=O)OC(C)(C)C)CC5)C4)cc3n2)cc1Cl.

What is the InChIKey of tert-butyl 4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is IVMJSCHTLCRUQX-NRFANRHFSA-N. The full InChI is InChI=1S/C30H40ClN5O4/c1-30(2,3)40-29(37)34-10-6-20(7-11-34)17-32-21-8-12-35(18-21)22-9-13-36-19-25(33-28(36)14-22)23-15-24(31)27(39-5)16-26(23)38-4/h9,13-16,19-21,32H,6-8,10-12,17-18H2,1-5H3/t21-/m0/s1.

What are the key properties of tert-butyl 4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 570.13 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 135335543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).